============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 33 0.900 -4.110 10.746 -12.004 -99.200 -91.000 PHE 34 1.000 -0.943 5.565 -5.435 -99.200 -91.000 PHE 43 1.000 -4.228 -7.904 0.921 -99.200 -91.000 HIS 52 0.900 -9.305 -1.360 1.216 -99.200 -91.000 TYR 56 0.840 -6.553 1.856 0.668 -99.200 -91.000 HIS 68 0.900 -12.363 10.339 -2.593 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xs3A9 MET 10 HA 0.00 -0.05 0.11 -0.75 4.52 3.83 1xs3A9 MET 10 HB3 0.00 0.01 0.08 -0.04 2.03 2.08 1xs3A9 MET 10 HG3 0.00 -0.01 0.03 -0.04 2.56 2.54 1xs3A9 MET 10 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 1xs3A9 MET 10 HB2 0.00 -0.01 0.06 -0.04 2.15 2.16 1xs3A9 MET 10 HG2 0.00 -0.01 0.08 -0.04 2.63 2.66 1xs3A9 ARG 11 H -0.00 0.25 0.02 -0.55 8.46 8.17 1xs3A9 ARG 11 HA -0.00 0.06 0.67 -0.75 4.34 4.31 1xs3A9 ARG 11 HB3 -0.00 -0.02 0.02 -0.04 1.80 1.75 1xs3A9 ARG 11 HG3 0.00 -0.00 0.04 -0.04 1.67 1.66 1xs3A9 ARG 11 HD3 0.00 0.01 -0.05 -0.04 3.22 3.14 1xs3A9 ARG 11 HB2 0.00 0.08 -0.25 -0.04 1.90 1.69 1xs3A9 ARG 11 HG2 -0.00 0.05 -0.26 -0.04 1.67 1.42 1xs3A9 ARG 11 HD2 -0.00 -0.02 -0.04 -0.04 3.22 3.11 1xs3A9 LYS 12 H -0.00 0.14 0.06 -0.55 8.42 8.07 1xs3A9 LYS 12 HA -0.00 0.03 0.46 -0.75 4.32 4.04 1xs3A9 LYS 12 HB3 -0.01 0.02 -0.04 -0.04 1.79 1.72 1xs3A9 LYS 12 HG3 -0.00 -0.00 0.02 -0.04 1.46 1.43 1xs3A9 LYS 12 HD3 -0.00 0.00 -0.02 -0.04 1.68 1.62 1xs3A9 LYS 12 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 1xs3A9 LYS 12 HB2 -0.00 -0.02 0.16 -0.04 1.87 1.97 1xs3A9 LYS 12 HG2 -0.00 0.03 0.02 -0.04 1.46 1.46 1xs3A9 LYS 12 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 1xs3A9 LYS 12 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 1xs3A9 ARG 13 H -0.01 0.13 0.27 -0.55 8.46 8.30 1xs3A9 ARG 13 HA -0.01 0.10 0.57 -0.75 4.34 4.25 1xs3A9 ARG 13 HB3 -0.01 -0.05 0.22 -0.04 1.80 1.91 1xs3A9 ARG 13 HG3 -0.01 -0.02 0.05 -0.04 1.67 1.65 1xs3A9 ARG 13 HD3 -0.01 -0.02 0.04 -0.04 3.22 3.20 1xs3A9 ARG 13 HB2 -0.01 0.05 0.17 -0.04 1.90 2.07 1xs3A9 ARG 13 HG2 -0.01 0.17 -0.07 -0.04 1.67 1.72 1xs3A9 ARG 13 HD2 -0.01 -0.02 0.02 -0.04 3.22 3.16 1xs3A9 PRO 14 HA -0.02 0.11 0.44 -0.51 4.44 4.46 1xs3A9 PRO 14 HB3 -0.03 0.14 0.22 -0.04 2.02 2.30 1xs3A9 PRO 14 HG3 -0.03 0.11 0.16 -0.04 2.03 2.23 1xs3A9 PRO 14 HD3 -0.02 0.43 0.37 -0.04 3.65 4.39 1xs3A9 PRO 14 HB2 -0.04 -0.39 0.19 -0.04 2.28 1.99 1xs3A9 PRO 14 HG2 -0.03 -0.08 0.04 -0.04 2.03 1.91 1xs3A9 PRO 14 HD2 -0.02 0.08 0.27 -0.04 3.68 3.97 1xs3A9 LEU 15 H -0.03 0.05 0.26 -0.55 8.37 8.10 1xs3A9 LEU 15 HA -0.02 0.29 0.91 -0.75 4.35 4.77 1xs3A9 LEU 15 HB3 -0.02 0.10 -0.01 -0.04 1.64 1.67 1xs3A9 LEU 15 HG -0.02 -0.03 -0.10 -0.04 1.64 1.44 1xs3A9 LEU 15 HD13 -0.01 0.02 -0.01 -0.04 0.93 0.89 1xs3A9 LEU 15 HD23 -0.02 -0.01 0.07 -0.04 0.89 0.89 1xs3A9 LEU 15 HB2 -0.02 0.04 0.13 -0.04 1.64 1.75 1xs3A9 ASP 16 H -0.04 -0.09 0.20 -0.55 8.40 7.93 1xs3A9 ASP 16 HA -0.04 0.30 0.91 -0.75 4.63 5.04 1xs3A9 ASP 16 HB3 -0.06 0.07 0.05 -0.04 2.70 2.72 1xs3A9 ASP 16 HB2 -0.06 -0.02 0.17 -0.04 2.71 2.76 1xs3A9 ALA 17 H -0.08 0.08 0.11 -0.55 8.40 7.97 1xs3A9 ALA 17 HA -0.16 0.13 0.33 -0.75 4.34 3.88 1xs3A9 ALA 17 HB3 -0.12 0.05 -0.03 -0.04 1.41 1.26 1xs3A9 GLU 18 H -0.05 -0.02 -0.55 -0.55 8.60 7.44 1xs3A9 GLU 18 HA -0.03 0.11 0.38 -0.75 4.29 3.99 1xs3A9 GLU 18 HB3 -0.02 0.05 -0.10 -0.04 1.99 1.87 1xs3A9 GLU 18 HG3 -0.02 0.21 -0.01 -0.04 2.34 2.47 1xs3A9 GLU 18 HB2 -0.03 -0.01 -0.22 -0.04 2.09 1.79 1xs3A9 GLU 18 HG2 -0.03 -0.09 -0.04 -0.04 2.34 2.14 1xs3A9 THR 19 H -0.04 0.21 -0.62 -0.55 8.28 7.28 1xs3A9 THR 19 HA -0.02 0.08 0.37 -0.75 4.39 4.06 1xs3A9 THR 19 HB -0.02 -0.01 0.05 -0.04 4.32 4.29 1xs3A9 THR 19 HG23 -0.03 -0.04 0.10 -0.04 1.22 1.21 1xs3A9 ILE 20 H -0.05 0.26 -0.10 -0.55 8.25 7.80 1xs3A9 ILE 20 HA -0.02 0.11 0.47 -0.75 4.18 3.99 1xs3A9 ILE 20 HB -0.03 0.03 -0.08 -0.04 1.89 1.77 1xs3A9 ILE 20 HG13 -0.09 -0.03 -0.13 -0.04 1.21 0.92 1xs3A9 ILE 20 HG23 -0.05 0.05 0.02 -0.04 0.93 0.91 1xs3A9 ILE 20 HD13 -0.16 -0.02 0.04 -0.04 0.88 0.70 1xs3A9 ILE 20 HG12 -0.06 0.09 -0.27 -0.04 1.49 1.21 1xs3A9 ARG 21 H -0.04 0.35 -0.32 -0.55 8.46 7.89 1xs3A9 ARG 21 HA -0.02 0.03 0.34 -0.75 4.34 3.94 1xs3A9 ARG 21 HB3 -0.03 -0.03 0.16 -0.04 1.80 1.86 1xs3A9 ARG 21 HG3 -0.01 0.27 0.12 -0.04 1.67 2.01 1xs3A9 ARG 21 HD3 -0.03 -0.08 0.08 -0.04 3.22 3.15 1xs3A9 ARG 21 HB2 -0.04 0.13 0.14 -0.04 1.90 2.10 1xs3A9 ARG 21 HG2 -0.01 0.00 -0.06 -0.04 1.67 1.55 1xs3A9 ARG 21 HD2 -0.01 0.02 0.16 -0.04 3.22 3.35 1xs3A9 LYS 22 H -0.02 0.60 -0.12 -0.55 8.42 8.34 1xs3A9 LYS 22 HA -0.01 0.07 0.48 -0.75 4.32 4.11 1xs3A9 LYS 22 HB3 -0.01 -0.03 -0.03 -0.04 1.79 1.68 1xs3A9 LYS 22 HG3 -0.01 -0.01 0.05 -0.04 1.46 1.44 1xs3A9 LYS 22 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.61 1xs3A9 LYS 22 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.91 1xs3A9 LYS 22 HB2 -0.01 0.24 0.18 -0.04 1.87 2.23 1xs3A9 LYS 22 HG2 -0.01 -0.01 0.03 -0.04 1.46 1.43 1xs3A9 LYS 22 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1xs3A9 LYS 22 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1xs3A9 LEU 23 H -0.01 0.40 -0.26 -0.55 8.37 7.95 1xs3A9 LEU 23 HA -0.01 0.02 0.39 -0.75 4.35 4.00 1xs3A9 LEU 23 HB3 -0.01 0.01 0.15 -0.04 1.64 1.75 1xs3A9 LEU 23 HG -0.00 -0.01 -0.00 -0.04 1.64 1.59 1xs3A9 LEU 23 HD13 -0.00 -0.01 -0.20 -0.04 0.93 0.68 1xs3A9 LEU 23 HD23 -0.00 -0.01 0.03 -0.04 0.89 0.86 1xs3A9 LEU 23 HB2 -0.01 0.28 0.20 -0.04 1.64 2.07 1xs3A9 ILE 24 H -0.00 0.57 -0.18 -0.55 8.25 8.09 1xs3A9 ILE 24 HA 0.01 0.01 0.49 -0.75 4.18 3.94 1xs3A9 ILE 24 HB 0.01 0.07 0.05 -0.04 1.89 1.98 1xs3A9 ILE 24 HG13 0.00 0.10 0.10 -0.04 1.21 1.37 1xs3A9 ILE 24 HG23 0.03 -0.02 -0.11 -0.04 0.93 0.79 1xs3A9 ILE 24 HD13 0.01 -0.02 -0.17 -0.04 0.88 0.67 1xs3A9 ILE 24 HG12 0.02 -0.09 -0.04 -0.04 1.49 1.34 1xs3A9 GLU 25 H 0.00 0.48 -0.11 -0.55 8.60 8.43 1xs3A9 GLU 25 HA 0.01 0.17 0.44 -0.75 4.29 4.16 1xs3A9 GLU 25 HB3 0.00 -0.05 0.08 -0.04 1.99 1.97 1xs3A9 GLU 25 HG3 0.01 -0.01 0.27 -0.04 2.34 2.56 1xs3A9 GLU 25 HB2 -0.00 -0.01 0.22 -0.04 2.09 2.26 1xs3A9 GLU 25 HG2 0.01 -0.14 0.21 -0.04 2.34 2.38 1xs3A9 SER 26 H -0.00 0.36 -0.56 -0.55 8.46 7.72 1xs3A9 SER 26 HA -0.00 0.05 0.52 -0.75 4.49 4.31 1xs3A9 SER 26 HB3 -0.00 0.00 0.04 -0.04 3.93 3.93 1xs3A9 SER 26 HB2 -0.00 0.21 0.12 -0.04 3.95 4.24 1xs3A9 GLY 27 H -0.00 0.41 -0.07 -0.55 8.43 8.22 1xs3A9 GLY 27 HA2 -0.00 -0.03 0.41 -0.51 4.01 3.88 1xs3A9 GLY 27 HA3 -0.00 -0.03 0.36 -0.51 4.01 3.83 1xs3A9 LEU 28 H 0.00 0.66 -0.23 -0.55 8.37 8.26 1xs3A9 LEU 28 HA -0.01 0.17 0.97 -0.75 4.35 4.72 1xs3A9 LEU 28 HB3 -0.00 -0.19 0.06 -0.04 1.64 1.47 1xs3A9 LEU 28 HG -0.04 -0.10 -0.05 -0.04 1.64 1.41 1xs3A9 LEU 28 HD13 -0.03 -0.01 0.04 -0.04 0.93 0.89 1xs3A9 LEU 28 HD23 -0.02 0.03 -0.23 -0.04 0.89 0.63 1xs3A9 LEU 28 HB2 0.00 0.11 0.10 -0.04 1.64 1.81 1xs3A9 PRO 29 HA 0.00 0.26 0.49 -0.51 4.44 4.68 1xs3A9 PRO 29 HB3 -0.00 0.08 0.13 -0.04 2.02 2.18 1xs3A9 PRO 29 HG3 -0.00 0.04 0.07 -0.04 2.03 2.10 1xs3A9 PRO 29 HD3 -0.00 0.36 -0.02 -0.04 3.65 3.94 1xs3A9 PRO 29 HB2 -0.00 -0.03 0.04 -0.04 2.28 2.25 1xs3A9 PRO 29 HG2 -0.00 -0.05 0.05 -0.04 2.03 1.98 1xs3A9 PRO 29 HD2 -0.01 0.01 0.26 -0.04 3.68 3.90 1xs3A9 GLU 30 H -0.00 0.05 -0.33 -0.55 8.60 7.77 1xs3A9 GLU 30 HA 0.01 0.21 0.76 -0.75 4.29 4.51 1xs3A9 GLU 30 HB3 -0.00 -0.05 0.01 -0.04 1.99 1.90 1xs3A9 GLU 30 HG3 0.00 0.04 0.06 -0.04 2.34 2.41 1xs3A9 GLU 30 HB2 -0.00 -0.01 0.04 -0.04 2.09 2.08 1xs3A9 GLU 30 HG2 0.01 -0.01 0.18 -0.04 2.34 2.47 1xs3A9 ALA 31 H 0.01 0.38 -0.37 -0.55 8.40 7.87 1xs3A9 ALA 31 HA 0.05 0.27 1.12 -0.75 4.34 5.03 1xs3A9 ALA 31 HB3 0.04 -0.03 -0.04 -0.04 1.41 1.34 1xs3A9 ARG 32 H 0.05 0.60 0.31 -0.55 8.46 8.87 1xs3A9 ARG 32 HA 0.02 0.21 0.98 -0.75 4.34 4.80 1xs3A9 ARG 32 HB3 0.02 -0.05 0.15 -0.04 1.80 1.88 1xs3A9 ARG 32 HG3 0.01 0.04 0.01 -0.04 1.67 1.69 1xs3A9 ARG 32 HD3 0.01 -0.03 -0.05 -0.04 3.22 3.12 1xs3A9 ARG 32 HB2 0.02 0.04 -0.02 -0.04 1.90 1.89 1xs3A9 ARG 32 HG2 0.01 -0.00 -0.26 -0.04 1.67 1.38 1xs3A9 ARG 32 HD2 0.01 0.01 -0.04 -0.04 3.22 3.17 1xs3A9 VAL 33 H 0.02 0.27 0.19 -0.55 8.24 8.17 1xs3A9 VAL 33 HA 0.02 0.28 1.11 -0.75 4.13 4.79 1xs3A9 VAL 33 HB 0.01 0.04 0.07 -0.04 2.12 2.20 1xs3A9 VAL 33 HG13 0.02 -0.02 -0.17 -0.04 0.97 0.77 1xs3A9 VAL 33 HG23 0.05 0.02 -0.34 -0.04 0.95 0.64 1xs3A9 ASP 34 H 0.02 0.57 0.23 -0.55 8.40 8.67 1xs3A9 ASP 34 HA -0.00 0.13 0.92 -0.75 4.63 4.93 1xs3A9 ASP 34 HB3 0.01 -0.01 -0.02 -0.04 2.70 2.64 1xs3A9 ASP 34 HB2 0.01 0.05 0.10 -0.04 2.71 2.83 1xs3A9 VAL 35 H -0.03 0.22 0.12 -0.55 8.24 8.01 1xs3A9 VAL 35 HA 0.01 0.33 1.14 -0.75 4.13 4.86 1xs3A9 VAL 35 HB -0.14 -0.00 0.08 -0.04 2.12 2.02 1xs3A9 VAL 35 HG13 -0.50 -0.01 -0.18 -0.04 0.97 0.24 1xs3A9 VAL 35 HG23 -0.04 -0.02 -0.32 -0.04 0.95 0.52 1xs3A9 GLN 36 H 0.05 0.69 0.26 -0.55 8.47 8.93 1xs3A9 GLN 36 HA -0.04 0.08 0.96 -0.75 4.36 4.60 1xs3A9 GLN 36 HB3 0.01 0.01 0.05 -0.04 2.02 2.05 1xs3A9 GLN 36 HG3 0.01 0.01 -0.05 -0.04 2.39 2.32 1xs3A9 GLN 36 HE21 0.00 -0.02 0.03 -0.04 6.97 6.94 1xs3A9 GLN 36 HE22 -0.01 0.07 0.07 -0.04 7.69 7.78 1xs3A9 GLN 36 HB2 0.04 0.05 0.17 -0.04 2.15 2.37 1xs3A9 GLN 36 HG2 -0.00 -0.02 -0.41 -0.04 2.40 1.93 1xs3A9 GLY 37 H -0.05 0.17 0.12 -0.55 8.43 8.12 1xs3A9 GLY 37 HA2 -0.01 0.08 0.33 -0.51 4.01 3.90 1xs3A9 GLY 37 HA3 0.09 0.12 0.78 -0.51 4.01 4.49 1xs3A9 GLU 38 H 0.10 0.35 0.06 -0.55 8.60 8.56 1xs3A9 GLU 38 HA -0.06 -0.03 0.41 -0.75 4.29 3.85 1xs3A9 GLU 38 HB3 0.01 0.06 -0.15 -0.04 1.99 1.87 1xs3A9 GLU 38 HG3 -0.02 -0.10 0.20 -0.04 2.34 2.38 1xs3A9 GLU 38 HB2 -0.02 0.12 -0.30 -0.04 2.09 1.85 1xs3A9 GLU 38 HG2 -0.00 0.12 0.12 -0.04 2.34 2.53 1xs3A9 ASP 39 H -0.01 0.10 0.13 -0.55 8.40 8.08 1xs3A9 ASP 39 HA 0.10 0.17 0.64 -0.75 4.63 4.79 1xs3A9 ASP 39 HB3 0.03 -0.02 0.00 -0.04 2.70 2.67 1xs3A9 ASP 39 HB2 0.01 -0.01 0.11 -0.04 2.71 2.77 1xs3A9 GLY 40 H 0.09 0.11 0.04 -0.55 8.43 8.13 1xs3A9 GLY 40 HA2 0.03 -0.08 -0.69 -0.51 4.01 2.75 1xs3A9 GLY 40 HA3 0.03 0.24 0.35 -0.51 4.01 4.12 1xs3A9 VAL 41 H 0.11 0.11 -0.84 -0.55 8.24 7.07 1xs3A9 VAL 41 HA 0.07 0.19 0.86 -0.75 4.13 4.50 1xs3A9 VAL 41 HB 0.00 -0.03 -0.25 -0.04 2.12 1.80 1xs3A9 VAL 41 HG13 -0.03 0.01 0.03 -0.04 0.97 0.94 1xs3A9 VAL 41 HG23 0.03 0.02 -0.36 -0.04 0.95 0.59 1xs3A9 HIS 42 H 0.18 0.12 0.11 -0.55 8.41 8.29 1xs3A9 HIS 42 HA -0.15 0.10 0.53 -0.75 4.63 4.36 1xs3A9 HIS 42 HB3 -0.04 -0.13 0.15 -0.04 3.20 3.14 1xs3A9 HIS 42 HD2 0.00 0.04 0.02 -0.04 6.97 6.98 1xs3A9 HIS 42 HE1 0.01 -0.00 0.05 -0.04 7.75 7.77 1xs3A9 HIS 42 HB2 -0.06 0.31 0.17 -0.04 3.26 3.65 1xs3A9 PHE 43 H -0.44 0.21 0.34 -0.55 8.34 7.88 1xs3A9 PHE 43 HA -0.08 0.22 1.07 -0.75 4.62 5.07 1xs3A9 PHE 43 HB3 -0.06 -0.21 0.00 -0.04 3.06 2.75 1xs3A9 PHE 43 HD2 -0.01 0.18 -0.31 -0.04 7.28 7.10 1xs3A9 PHE 43 HE2 0.02 -0.03 -0.08 -0.04 7.38 7.25 1xs3A9 PHE 43 HZ 0.04 -0.00 -0.11 -0.04 7.32 7.21 1xs3A9 PHE 43 HB2 -0.03 0.16 -0.06 -0.04 3.15 3.18 1xs3A9 GLU 44 H 0.25 0.60 0.36 -0.55 8.60 9.26 1xs3A9 GLU 44 HA 0.10 0.10 1.12 -0.75 4.29 4.86 1xs3A9 GLU 44 HB3 0.08 0.01 0.04 -0.04 1.99 2.08 1xs3A9 GLU 44 HG3 0.07 -0.01 0.02 -0.04 2.34 2.38 1xs3A9 GLU 44 HB2 0.07 0.02 0.05 -0.04 2.09 2.19 1xs3A9 GLU 44 HG2 0.09 0.06 0.32 -0.04 2.34 2.77 1xs3A9 ALA 45 H 0.17 0.66 0.37 -0.55 8.40 9.06 1xs3A9 ALA 45 HA 0.12 0.35 1.25 -0.75 4.34 5.30 1xs3A9 ALA 45 HB3 0.28 -0.02 -0.01 -0.04 1.41 1.61 1xs3A9 THR 46 H 0.04 0.79 0.35 -0.55 8.28 8.92 1xs3A9 THR 46 HA 0.00 0.05 1.08 -0.75 4.39 4.77 1xs3A9 THR 46 HB 0.02 -0.00 0.14 -0.04 4.32 4.43 1xs3A9 THR 46 HG23 -0.01 0.03 -0.12 -0.04 1.22 1.08 1xs3A9 VAL 47 H -0.06 0.32 0.28 -0.55 8.24 8.23 1xs3A9 VAL 47 HA 0.01 0.35 1.17 -0.75 4.13 4.90 1xs3A9 VAL 47 HB -0.16 -0.01 0.04 -0.04 2.12 1.95 1xs3A9 VAL 47 HG13 0.21 -0.01 -0.22 -0.04 0.97 0.92 1xs3A9 VAL 47 HG23 0.02 -0.00 -0.25 -0.04 0.95 0.68 1xs3A9 VAL 48 H 0.06 0.64 0.29 -0.55 8.24 8.68 1xs3A9 VAL 48 HA 0.03 0.15 0.98 -0.75 4.13 4.53 1xs3A9 VAL 48 HB 0.01 0.01 -0.13 -0.04 2.12 1.97 1xs3A9 VAL 48 HG13 0.03 0.05 0.12 -0.04 0.97 1.13 1xs3A9 VAL 48 HG23 0.04 0.01 -0.23 -0.04 0.95 0.72 1xs3A9 SER 49 H 0.25 0.66 0.25 -0.55 8.46 9.08 1xs3A9 SER 49 HA 0.08 0.23 0.50 -0.75 4.49 4.55 1xs3A9 SER 49 HB3 0.19 0.04 -0.45 -0.04 3.93 3.68 1xs3A9 SER 49 HB2 0.04 0.12 0.11 -0.04 3.95 4.18 1xs3A9 PRO 50 HA 0.03 0.02 0.44 -0.51 4.44 4.43 1xs3A9 PRO 50 HB3 0.00 0.02 0.14 -0.04 2.02 2.14 1xs3A9 PRO 50 HG3 -0.01 0.10 0.08 -0.04 2.03 2.16 1xs3A9 PRO 50 HD3 0.02 0.25 0.22 -0.04 3.65 4.10 1xs3A9 PRO 50 HB2 -0.02 0.05 0.00 -0.04 2.28 2.28 1xs3A9 PRO 50 HG2 -0.04 0.03 0.03 -0.04 2.03 2.01 1xs3A9 PRO 50 HD2 0.00 0.14 0.17 -0.04 3.68 3.95 1xs3A9 ALA 51 H -0.15 0.13 -0.34 -0.55 8.40 7.50 1xs3A9 ALA 51 HA -0.20 0.07 0.31 -0.75 4.34 3.76 1xs3A9 ALA 51 HB3 -0.67 0.02 -0.04 -0.04 1.41 0.68 1xs3A9 PHE 52 H -0.24 0.21 -0.60 -0.55 8.34 7.16 1xs3A9 PHE 52 HA -0.01 0.13 0.53 -0.75 4.62 4.51 1xs3A9 PHE 52 HB3 -0.03 -0.04 -0.01 -0.04 3.06 2.93 1xs3A9 PHE 52 HD2 -0.01 0.16 -0.14 -0.04 7.28 7.24 1xs3A9 PHE 52 HE2 -0.01 0.03 -0.27 -0.04 7.38 7.08 1xs3A9 PHE 52 HZ -0.02 0.03 -0.17 -0.04 7.32 7.12 1xs3A9 PHE 52 HB2 -0.02 0.04 -0.24 -0.04 3.15 2.90 1xs3A9 VAL 53 H -0.01 0.40 -0.74 -0.55 8.24 7.34 1xs3A9 VAL 53 HA 0.05 -0.11 0.33 -0.75 4.13 3.64 1xs3A9 VAL 53 HB 0.00 0.09 0.15 -0.04 2.12 2.32 1xs3A9 VAL 53 HG13 -0.01 -0.01 0.02 -0.04 0.97 0.93 1xs3A9 VAL 53 HG23 0.01 -0.03 -0.05 -0.04 0.95 0.84 1xs3A9 GLY 54 H 0.03 0.04 0.15 -0.55 8.43 8.10 1xs3A9 GLY 54 HA2 0.02 -0.02 0.42 -0.51 4.01 3.92 1xs3A9 GLY 54 HA3 0.01 0.01 0.41 -0.51 4.01 3.94 1xs3A9 LYS 55 H 0.02 0.29 0.31 -0.55 8.42 8.49 1xs3A9 LYS 55 HA 0.01 0.14 0.94 -0.75 4.32 4.66 1xs3A9 LYS 55 HB3 0.00 -0.00 -0.06 -0.04 1.79 1.69 1xs3A9 LYS 55 HG3 -0.00 0.06 0.01 -0.04 1.46 1.49 1xs3A9 LYS 55 HD3 0.01 -0.03 -0.09 -0.04 1.68 1.53 1xs3A9 LYS 55 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 1xs3A9 LYS 55 HB2 0.01 -0.04 0.13 -0.04 1.87 1.93 1xs3A9 LYS 55 HG2 0.00 -0.03 -0.02 -0.04 1.46 1.37 1xs3A9 LYS 55 HD2 0.01 0.05 -0.54 -0.04 1.69 1.17 1xs3A9 LYS 55 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.89 1xs3A9 ALA 56 H 0.03 0.19 0.02 -0.55 8.40 8.09 1xs3A9 ALA 56 HA 0.15 0.05 0.38 -0.75 4.34 4.17 1xs3A9 ALA 56 HB3 0.11 0.01 0.09 -0.04 1.41 1.58 1xs3A9 PRO 57 HA 0.03 0.14 0.45 -0.51 4.44 4.54 1xs3A9 PRO 57 HB3 0.02 0.15 0.18 -0.04 2.02 2.33 1xs3A9 PRO 57 HG3 -0.00 0.15 0.15 -0.04 2.03 2.28 1xs3A9 PRO 57 HD3 0.03 0.53 0.37 -0.04 3.65 4.54 1xs3A9 PRO 57 HB2 0.03 -0.20 0.12 -0.04 2.28 2.19 1xs3A9 PRO 57 HG2 0.01 -0.25 0.11 -0.04 2.03 1.86 1xs3A9 PRO 57 HD2 0.06 0.01 0.26 -0.04 3.68 3.97 1xs3A9 LEU 58 H 0.05 0.23 0.18 -0.55 8.37 8.28 1xs3A9 LEU 58 HA 0.15 0.11 0.38 -0.75 4.35 4.24 1xs3A9 LEU 58 HB3 0.06 0.03 0.00 -0.04 1.64 1.70 1xs3A9 LEU 58 HG 0.14 0.01 0.08 -0.04 1.64 1.83 1xs3A9 LEU 58 HD13 0.07 0.02 0.02 -0.04 0.93 0.99 1xs3A9 LEU 58 HD23 0.09 -0.01 -0.01 -0.04 0.89 0.91 1xs3A9 LEU 58 HB2 0.07 0.05 0.17 -0.04 1.64 1.88 1xs3A9 ALA 59 H 0.05 0.06 -0.42 -0.55 8.40 7.54 1xs3A9 ALA 59 HA 0.04 0.10 0.37 -0.75 4.34 4.10 1xs3A9 ALA 59 HB3 0.01 0.03 0.03 -0.04 1.41 1.44 1xs3A9 ARG 60 H 0.05 0.19 -0.17 -0.55 8.46 7.98 1xs3A9 ARG 60 HA 0.01 0.08 0.38 -0.75 4.34 4.05 1xs3A9 ARG 60 HB3 -0.21 -0.02 -0.11 -0.04 1.80 1.42 1xs3A9 ARG 60 HG3 -0.14 0.16 -0.15 -0.04 1.67 1.50 1xs3A9 ARG 60 HD3 -0.58 -0.08 -0.16 -0.04 3.22 2.36 1xs3A9 ARG 60 HB2 0.30 0.08 -0.07 -0.04 1.90 2.17 1xs3A9 ARG 60 HG2 -0.05 -0.13 0.02 -0.04 1.67 1.47 1xs3A9 ARG 60 HD2 -0.26 0.16 -0.05 -0.04 3.22 3.03 1xs3A9 HIS 61 H 0.20 0.48 -0.25 -0.55 8.41 8.31 1xs3A9 HIS 61 HA -0.15 0.06 0.30 -0.75 4.63 4.09 1xs3A9 HIS 61 HB3 0.10 0.00 0.02 -0.04 3.20 3.27 1xs3A9 HIS 61 HD2 -0.24 -0.04 -0.05 -0.04 6.97 6.59 1xs3A9 HIS 61 HE1 0.23 0.02 -0.02 -0.04 7.75 7.94 1xs3A9 HIS 61 HB2 0.06 0.16 -0.03 -0.04 3.26 3.41 1xs3A9 ARG 62 H 0.14 0.64 -0.12 -0.55 8.46 8.57 1xs3A9 ARG 62 HA 0.20 0.02 0.40 -0.75 4.34 4.20 1xs3A9 ARG 62 HB3 0.08 -0.03 -0.05 -0.04 1.80 1.75 1xs3A9 ARG 62 HG3 0.14 -0.00 0.04 -0.04 1.67 1.80 1xs3A9 ARG 62 HD3 0.06 0.01 -0.03 -0.04 3.22 3.23 1xs3A9 ARG 62 HB2 0.09 0.27 0.17 -0.04 1.90 2.39 1xs3A9 ARG 62 HG2 0.12 -0.04 0.02 -0.04 1.67 1.74 1xs3A9 ARG 62 HD2 0.07 -0.01 -0.01 -0.04 3.22 3.22 1xs3A9 MET 63 H 0.05 0.42 -0.39 -0.55 8.47 8.01 1xs3A9 MET 63 HA 0.03 0.00 0.38 -0.75 4.52 4.18 1xs3A9 MET 63 HB3 0.02 -0.03 -0.06 -0.04 2.03 1.91 1xs3A9 MET 63 HG3 0.00 -0.04 0.00 -0.04 2.56 2.49 1xs3A9 MET 63 HE3 0.01 -0.01 -0.03 -0.04 2.10 2.04 1xs3A9 MET 63 HB2 0.03 0.08 0.23 -0.04 2.15 2.45 1xs3A9 MET 63 HG2 -0.00 -0.06 -0.07 -0.04 2.63 2.45 1xs3A9 VAL 64 H -0.00 0.59 -0.23 -0.55 8.24 8.04 1xs3A9 VAL 64 HA 0.02 0.04 0.39 -0.75 4.13 3.83 1xs3A9 VAL 64 HB -0.06 -0.04 -0.09 -0.04 2.12 1.89 1xs3A9 VAL 64 HG13 0.18 -0.02 -0.08 -0.04 0.97 1.01 1xs3A9 VAL 64 HG23 -0.41 0.04 0.07 -0.04 0.95 0.62 1xs3A9 TYR 65 H -0.16 0.48 -0.21 -0.55 8.29 7.85 1xs3A9 TYR 65 HA 0.02 0.05 0.33 -0.75 4.56 4.20 1xs3A9 TYR 65 HB3 -0.04 -0.09 -0.03 -0.04 2.98 2.78 1xs3A9 TYR 65 HD2 -0.13 -0.06 -0.16 -0.04 7.15 6.77 1xs3A9 TYR 65 HE2 -0.70 -0.02 -0.12 -0.04 6.85 5.97 1xs3A9 TYR 65 HB2 -0.05 0.07 0.12 -0.04 3.06 3.17 1xs3A9 ALA 66 H 0.10 0.60 -0.29 -0.55 8.40 8.27 1xs3A9 ALA 66 HA 0.07 -0.05 0.51 -0.75 4.34 4.11 1xs3A9 ALA 66 HB3 0.05 0.08 0.07 -0.04 1.41 1.56 1xs3A9 THR 67 H 0.05 0.60 -0.06 -0.55 8.28 8.32 1xs3A9 THR 67 HA 0.02 0.04 0.43 -0.75 4.39 4.12 1xs3A9 THR 67 HB 0.02 0.01 0.10 -0.04 4.32 4.41 1xs3A9 THR 67 HG23 0.03 -0.01 0.06 -0.04 1.22 1.25 1xs3A9 LEU 68 H 0.07 0.39 -0.52 -0.55 8.37 7.77 1xs3A9 LEU 68 HA -0.01 0.04 0.44 -0.75 4.35 4.06 1xs3A9 LEU 68 HB3 0.15 -0.08 -0.02 -0.04 1.64 1.65 1xs3A9 LEU 68 HG -0.01 -0.09 -0.10 -0.04 1.64 1.40 1xs3A9 LEU 68 HD13 0.03 0.00 -0.20 -0.04 0.93 0.72 1xs3A9 LEU 68 HD23 0.18 -0.02 -0.18 -0.04 0.89 0.83 1xs3A9 LEU 68 HB2 0.16 0.19 0.05 -0.04 1.64 1.99 1xs3A9 GLY 69 H 0.04 0.34 -0.92 -0.55 8.43 7.34 1xs3A9 GLY 69 HA2 0.04 -0.01 0.36 -0.51 4.01 3.88 1xs3A9 GLY 69 HA3 0.01 0.03 0.28 -0.51 4.01 3.82 1xs3A9 GLU 70 H 0.09 0.32 0.01 -0.55 8.60 8.47 1xs3A9 GLU 70 HA 0.17 0.18 0.88 -0.75 4.29 4.76 1xs3A9 GLU 70 HB3 0.22 0.11 -0.05 -0.04 1.99 2.23 1xs3A9 GLU 70 HG3 0.00 -0.09 -0.11 -0.04 2.34 2.10 1xs3A9 GLU 70 HB2 0.14 0.02 0.06 -0.04 2.09 2.27 1xs3A9 GLU 70 HG2 -0.04 0.03 -0.06 -0.04 2.34 2.23 1xs3A9 LEU 71 H 0.03 0.14 0.11 -0.55 8.37 8.11 1xs3A9 LEU 71 HA -0.02 0.18 0.69 -0.75 4.35 4.44 1xs3A9 LEU 71 HB3 -0.01 0.06 0.00 -0.04 1.64 1.66 1xs3A9 LEU 71 HG -0.02 0.03 -0.01 -0.04 1.64 1.60 1xs3A9 LEU 71 HD13 -0.05 0.02 0.01 -0.04 0.93 0.87 1xs3A9 LEU 71 HD23 -0.05 0.02 -0.09 -0.04 0.89 0.72 1xs3A9 LEU 71 HB2 0.01 0.00 0.10 -0.04 1.64 1.71 1xs3A9 MET 72 H 0.02 0.04 -0.24 -0.55 8.47 7.75 1xs3A9 MET 72 HA 0.01 0.17 0.46 -0.75 4.52 4.39 1xs3A9 MET 72 HB3 0.01 0.07 -0.08 -0.04 2.03 1.99 1xs3A9 MET 72 HG3 0.01 0.00 0.04 -0.04 2.56 2.56 1xs3A9 MET 72 HE3 0.00 0.00 0.00 -0.04 2.10 2.07 1xs3A9 MET 72 HB2 0.01 -0.03 0.05 -0.04 2.15 2.14 1xs3A9 MET 72 HG2 0.00 0.03 0.12 -0.04 2.63 2.75 1xs3A9 GLY 73 H 0.02 -0.04 -0.67 -0.55 8.43 7.19 1xs3A9 GLY 73 HA2 0.01 0.28 0.79 -0.51 4.01 4.58 1xs3A9 GLY 73 HA3 0.03 -0.11 0.11 -0.51 4.01 3.53 1xs3A9 GLY 74 H 0.00 -0.03 -0.22 -0.55 8.43 7.64 1xs3A9 GLY 74 HA2 -0.03 0.04 0.31 -0.51 4.01 3.82 1xs3A9 GLY 74 HA3 -0.01 0.13 0.54 -0.51 4.01 4.15 1xs3A9 ALA 75 H -0.01 0.57 0.21 -0.55 8.40 8.62 1xs3A9 ALA 75 HA -0.01 -0.03 0.14 -0.75 4.34 3.69 1xs3A9 ALA 75 HB3 -0.02 0.07 0.10 -0.04 1.41 1.51 1xs3A9 ILE 76 H -0.04 0.09 -0.07 -0.55 8.25 7.68 1xs3A9 ILE 76 HA -0.16 0.13 0.42 -0.75 4.18 3.83 1xs3A9 ILE 76 HB -0.01 -0.05 0.01 -0.04 1.89 1.80 1xs3A9 ILE 76 HG13 0.01 -0.02 0.06 -0.04 1.21 1.22 1xs3A9 ILE 76 HG23 0.03 -0.02 0.08 -0.04 0.93 0.98 1xs3A9 ILE 76 HD13 -0.02 0.04 -0.01 -0.04 0.88 0.85 1xs3A9 ILE 76 HG12 0.01 0.09 0.07 -0.04 1.49 1.61 1xs3A9 HIS 77 H -0.12 0.16 0.13 -0.55 8.41 8.05 1xs3A9 HIS 77 HA -0.10 0.11 0.34 -0.75 4.63 4.24 1xs3A9 HIS 77 HB3 -0.05 0.03 0.14 -0.04 3.20 3.27 1xs3A9 HIS 77 HD2 -0.04 -0.01 0.08 -0.04 6.97 6.95 1xs3A9 HIS 77 HE1 -0.04 -0.00 0.01 -0.04 7.75 7.67 1xs3A9 HIS 77 HB2 -0.05 -0.01 0.05 -0.04 3.26 3.21 1xs3A9 ALA 78 H -0.01 -0.09 -0.93 -0.55 8.40 6.83 1xs3A9 ALA 78 HA -0.01 0.12 0.41 -0.75 4.34 4.10 1xs3A9 ALA 78 HB3 -0.01 -0.03 0.10 -0.04 1.41 1.43 1xs3A9 LEU 79 H -0.08 0.63 -0.54 -0.55 8.37 7.84 1xs3A9 LEU 79 HA -0.29 0.25 1.00 -0.75 4.35 4.55 1xs3A9 LEU 79 HB3 -0.17 -0.05 -0.06 -0.04 1.64 1.32 1xs3A9 LEU 79 HG -0.50 0.02 -0.07 -0.04 1.64 1.05 1xs3A9 LEU 79 HD13 -1.71 0.02 0.07 -0.04 0.93 -0.73 1xs3A9 LEU 79 HD23 -0.17 -0.02 -0.09 -0.04 0.89 0.56 1xs3A9 LEU 79 HB2 -0.27 0.13 -0.10 -0.04 1.64 1.35 1xs3A9 GLN 80 H -0.13 0.44 0.33 -0.55 8.47 8.57 1xs3A9 GLN 80 HA 0.01 0.16 0.93 -0.75 4.36 4.71 1xs3A9 GLN 80 HB3 0.03 0.02 0.02 -0.04 2.02 2.04 1xs3A9 GLN 80 HG3 0.03 -0.02 -0.04 -0.04 2.39 2.31 1xs3A9 GLN 80 HE21 0.02 -0.02 -0.04 -0.04 6.97 6.88 1xs3A9 GLN 80 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.63 1xs3A9 GLN 80 HB2 0.04 -0.15 0.29 -0.04 2.15 2.29 1xs3A9 GLN 80 HG2 0.00 0.07 -0.14 -0.04 2.40 2.30 1xs3A9 LEU 81 H 0.06 0.25 0.16 -0.55 8.37 8.29 1xs3A9 LEU 81 HA 0.05 0.47 0.99 -0.75 4.35 5.11 1xs3A9 LEU 81 HB3 0.21 -0.03 0.04 -0.04 1.64 1.82 1xs3A9 LEU 81 HG -0.05 -0.01 -0.10 -0.04 1.64 1.43 1xs3A9 LEU 81 HD13 0.08 -0.00 -0.14 -0.04 0.93 0.82 1xs3A9 LEU 81 HD23 -0.51 -0.02 -0.12 -0.04 0.89 0.20 1xs3A9 LEU 81 HB2 0.22 -0.01 -0.25 -0.04 1.64 1.55 1xs3A9 LYS 82 H -0.03 0.26 0.25 -0.55 8.42 8.35 1xs3A9 LYS 82 HA -0.05 0.16 0.99 -0.75 4.32 4.66 1xs3A9 LYS 82 HB3 -0.05 0.02 -0.03 -0.04 1.79 1.69 1xs3A9 LYS 82 HG3 -0.01 0.08 -0.04 -0.04 1.46 1.44 1xs3A9 LYS 82 HD3 0.01 0.04 -0.19 -0.04 1.68 1.49 1xs3A9 LYS 82 HE3 0.01 0.01 -0.08 -0.04 2.99 2.88 1xs3A9 LYS 82 HB2 -0.04 -0.02 0.14 -0.04 1.87 1.91 1xs3A9 LYS 82 HG2 -0.01 0.01 -0.06 -0.04 1.46 1.36 1xs3A9 LYS 82 HD2 0.02 -0.03 -0.64 -0.04 1.69 0.99 1xs3A9 LYS 82 HE2 0.02 -0.01 -0.12 -0.04 2.99 2.83 1xs3A9 THR 83 H -0.18 0.19 0.11 -0.55 8.28 7.86 1xs3A9 THR 83 HA -0.65 0.34 1.03 -0.75 4.39 4.36 1xs3A9 THR 83 HB -1.97 -0.02 -0.02 -0.04 4.32 2.27 1xs3A9 THR 83 HG23 -0.35 0.01 -0.20 -0.04 1.22 0.64 1xs3A9 LEU 84 H -0.19 0.39 0.26 -0.55 8.37 8.28 1xs3A9 LEU 84 HA -0.01 0.21 0.92 -0.75 4.35 4.71 1xs3A9 LEU 84 HB3 -0.00 -0.03 0.07 -0.04 1.64 1.64 1xs3A9 LEU 84 HG -0.03 0.08 -0.02 -0.04 1.64 1.63 1xs3A9 LEU 84 HD13 -0.06 -0.00 -0.31 -0.04 0.93 0.52 1xs3A9 LEU 84 HD23 -0.01 -0.00 -0.04 -0.04 0.89 0.80 1xs3A9 LEU 84 HB2 -0.03 0.04 -0.00 -0.04 1.64 1.61 1xs3A9 THR 85 H 0.04 0.11 0.13 -0.55 8.28 8.00 1xs3A9 THR 85 HA 0.11 0.33 0.31 -0.75 4.39 4.39 1xs3A9 THR 85 HB 0.03 -0.18 0.06 -0.04 4.32 4.19 1xs3A9 THR 85 HG23 0.05 0.02 -0.01 -0.04 1.22 1.24 1xs3A9 PRO 86 HA 0.03 0.16 0.33 -0.51 4.44 4.46 1xs3A9 PRO 86 HB3 0.03 0.15 0.09 -0.04 2.02 2.25 1xs3A9 PRO 86 HG3 0.02 0.08 0.08 -0.04 2.03 2.17 1xs3A9 PRO 86 HD3 0.06 0.05 -0.53 -0.04 3.65 3.18 1xs3A9 PRO 86 HB2 0.02 0.08 -0.02 -0.04 2.28 2.32 1xs3A9 PRO 86 HG2 0.02 0.03 0.04 -0.04 2.03 2.08 1xs3A9 PRO 86 HD2 0.04 0.07 0.13 -0.04 3.68 3.88 1xs3A9 ASP 87 H 0.02 0.06 -0.25 -0.55 8.40 7.69 1xs3A9 ASP 87 HA 0.01 0.15 0.39 -0.75 4.63 4.42 1xs3A9 ASP 87 HB3 0.01 -0.02 -0.03 -0.04 2.70 2.62 1xs3A9 ASP 87 HB2 0.01 -0.02 0.06 -0.04 2.71 2.73 1xs3A9 GLU 88 H 0.02 0.06 -0.41 -0.55 8.60 7.72 1xs3A9 GLU 88 HA 0.01 0.07 0.36 -0.75 4.29 3.97 1xs3A9 GLU 88 HB3 0.00 0.03 -0.01 -0.04 1.99 1.97 1xs3A9 GLU 88 HG3 0.01 0.01 0.04 -0.04 2.34 2.36 1xs3A9 GLU 88 HB2 0.01 0.15 -0.02 -0.04 2.09 2.19 1xs3A9 GLU 88 HG2 0.01 -0.14 0.04 -0.04 2.34 2.21 1xs3A9 ALA 89 H 0.01 0.12 -0.57 -0.55 8.40 7.42 1xs3A9 ALA 89 HA 0.01 0.07 0.20 -0.75 4.34 3.87 1xs3A9 ALA 89 HB3 0.01 0.02 0.01 -0.04 1.41 1.41